Armchair Edges Research Articles

Effect of electromagnetic radiation on the electronic and thermoelectric properties of armchair edge silicene nanoribbons

We theoretically investigate the influence of electromagnetic radiation on the electronic and thermoelectric properties of armchair edge silicene nanoribbons. Specifically, we study the effects of varying the polarization (s or p) and incident angle (0, 30, 45, 60, and 90°) of radiation on the band structure, transmission function, density of states, Seebeck coefficient, and electronic figure of merit (ZTe) of the nanoribbons. Our results demonstrate that the electronic properties are highly dependent on radiation conditions due to their influence on electron transport. We find that the transmission function and density of states exhibit distinct polarization-dependent behaviors that highlight the role of the radiation's electric field orientation. Importantly, the ZTe shows significant modulation with the incident angle for both polarizations, achieving optimized values up to 0.18. These findings provide insights into controlling the electronic and thermoelectric properties of silicene nanoribbons using electromagnetic radiation. Our work underscores opportunities for developing silicene-based nanophotonic devices with enhanced performance through all-optical means. The demonstrated tunability via irradiation paves the way for potential applications such as optical switches, sensors, and next-generation optoelectronics using silicene nanoribbons.

Evidence for a different dispersion of the topological edge state of germanene at armchair and zigzag edges

Evidence for a different dispersion of the topological edge state of germanene at armchair and zigzag edges

Tritium storage and release mechanism in nuclear graphite using first-principles combined thermal desorption theory

Nuclear graphite (NG) is widely applied in nuclear facilities, and its strong interaction with tritium is an essential factor for tritium transport behavior in various reactors and the treatment of radioactive NG waste. Given that NG is a polycrystalline and porous material, interactions between tritium and NG exist in various microstructures, including graphite edges, graphene basal planes, and amorphous structures. In this study, density functional theory which is integrated in Vienna ab initio simulation package (VASP) was combined with thermal desorption theory to elucidate the underlying mechanism of hydrogen isotope storage corresponding to the experimentally observed desorption peaks in NG. The four desorption temperature peaks, ranging from low to high, were mainly attributed to hydrogen isotope desorption from the graphite basal plane surface, amorphous carbon surface, unsaturated armchair and zigzag edges, respectively. The interaction between hydrogen isotopes and carbon nanostructures provides deeper insights into the understanding of tritium enrichment on the NG surface, which is primarily attributed to the adsorption of tritium on graphite basal plane-like surfaces at relatively low temperatures. This study provides a practical method to bridge the gap between the atomic binding structure and desorption temperature peaks from a kinetic perspective, providing insights into temperature-dependent hydrogen desorption in typical carbon structures and deepening our understanding of tritium transport behaviors in advanced nuclear energy systems.

Investigation of the mechanical characteristics and thermal behavior of a polymer matrix by addition of different graphene oxide nanosheets: A molecular dynamics simulation

Molecular dynamics simulation (MDS) was applied to examine the effect of graphene oxide nanosheets (GONs) with different edges (armchair and zig-zag edges) on the mechanical behavior (MB) and thermal behavior (TB) of the base polymer matrix (PM). The physical quantities, such as the maximum stress on the samples, stress–strain diagram, ultimate strength (US), Young's modulus (YM), the order parameter (OP), and length changes (LC) were measured for 10 ns. Lennard-Jones (LJ), Tersoff, and Coulomb potentials were used. The PM's maximum stress, US, and YM values were 0.26, 0.22, and 2.23 GPa, respectively. After 10 ns, the OP of PM decreased from 0.79 to 0.52. In studying the PM, the LC was 17 Å when increasing structure temperature to 350 K. The TB and MB of zig-zag nanosheet were higher than for the armchair type. By adding GONs with an atomic ratio of 1% to PM, maximum stress, US, and YM values in structures with armchair nanosheets were 0.34, 0.28, and 2.78 GPa, respectively, and for samples with zig-zag nanosheets were 0.35, 0.30, and 2.96 GPa. After 10 ns, LC increased from 10 to 11 Å for the sample with a zig-zag edge, and from 10 to 12 Å for an armchair edge. This atomic behavior indicated that the atomic structure of Detda and Dgeba matrixes with GONs with a zig-zag edge had higher thermal stability.

Application of Exciton Coupling for Characterization of Nanographene Edge.

The structural characterization of nonstoichiometric nanographene (NG)-organic hybrid materials is usually difficult. The number of substituents on the edge and their arrangements are frequently questioned but are difficult to answer. Since the number of functional groups is closely related to the distance between the nearest neighbors (dISD ), the extraction of dISD from spectroscopic data could provide important information on their structural characterization. We show that exciton coupling, which is a theoretical prediction of the absolute structures of discrete molecules, is a possible candidate to address this issue. The comparison of the calculated CD spectra of the chiral chromophores extracted from the model NG edge with the observed edge spectra indicated a dISD of ca. 8 Å; this corresponded to substitution on every other armchair edge. Furthermore, an up-up-down-down alternate orientation was found to be a possible edge structure. Although the procedure was limited to NGs carrying chiral substituents, our method could facilitate the detailed structural characterization of NG-organic hybrid materials.

Absence of edge states at armchair edges in inhomogeneously strained graphene under a pseudomagnetic field

Absence of edge states at armchair edges in inhomogeneously strained graphene under a pseudomagnetic field

Armchair edge states in shear-strained graphene: Magnetic properties and quantum valley Hall edge states

Armchair edge states in shear-strained graphene: Magnetic properties and quantum valley Hall edge states

Tunable valley polarization effect and second-order topological state in monolayer FeClSH.

In two-dimensional (2D) materials, breaking the inversion symmetry plays an important role in valleytronics. Ferrovalley (FV) materials can achieve spontaneous valley polarization (VP) without additional modulation due to the magnetic exchange interaction and strong spin-orbit coupling. Using first-principles calculations, we predict a new 2D material, Janus FeClSH, which exhibits a large spontaneous VP. This monolayer is a perfect FV material, where the valence band maximum and conduction band minimum are located at the K/K' point. A large VP of 102.95 meV is spontaneously generated for the case of out-of-plane magnetization. Additionally, we propose that the irradiating circularly polarized light can be used to realize VP for the case of in-plane magnetization. Remarkably, a triangular nanoflake of FeClSH with armchair edges can show nontrivial corner states, exhibiting a second-order topological insulator (SOTI) state. The VP effect and SOTI state are tunable with the Hubbard U parameter, making the FeClSH monolayer promising for the study of the coupling between VP and SOTI.

A molecular dynamics simulation study of thermal conductivity of plumbene.

We investigate the lattice thermal conductivity of plumbene using molecular dynamics simulations, overcoming existing limitations by optimizing the parameters of Tersoff and Stillinger-Weber potentials via artificial neural networks. Our findings indicate that at room temperature, the thermal conductivity of a 1050 Å × 300 Å plumbene sheet is approximately 8 W m-1 K-1, significantly lower (23%) than that of bulk lead. Our analysis elucidates that thermal conductivity is enhanced by increased sample length, while it is reduced by temperature. Moreover, plumbene samples with zigzag edges display superior thermal conductivity compared to those with armchair edges. In addition, the thermal conductivity of plumbene exhibits an increase at low tensile strains, whereas it decreases as the strains become larger. This investigation provides crucial insights into the thermal conductivity behavior of plumbene under varying conditions.

Aromaticity of biphenylene networks.

Magnetically induced ring-currents and magnetic susceptibilities have been calculated for the series of biphenylene sheets and biphenylene nanoribbons with armchair and zigzag edges with hydrogen atoms, as well as with bromine and fluorine atoms. Calculations have been performed at the density functional level of theory. It has been shown that biphenylene sheets and nanoribbons are characterized by dominant paratropic ring current, resulting in antiaromatic character. The global electron delocalization in biphenylene networks favors the edges of molecular structures, passing through cyclobutadiene units avoiding the outer contour of benzene. Replacing the hydrogen atoms with bromine and fluorine atoms slightly reduces the global ring-current strength and increases the diamagnetic property. The B3LYP functional overestimates the paramagnetic contribution of magnetic susceptibility in large molecular structures, compared with the BHandHLYP functional, which is recommended for magnetic property calculations.

Role of 1D edge in the elasticity and fracture of h-BN doped graphene nanoribbons

Recent achievement of BN-graphene alloy material has enabled the potential of bandgap tuning through both sub-10 nm width control and BN concentration variation. However, its mechanics, which is necessary for prediction of stability in functional applications, is not well studied. Here, molecular dynamics simulation is performed to conduct uniaxial tensile test for BN-doped graphene nanoribbons (BN-GNR) with varying widths and BN atom fractions. Efforts are made to study the constitutive relations for the edges and the whole BN-GNR and explore the fracture mechanisms of the hybrid nanoribbons. The substantial softening effect of the edges induced by wrinkling alters the impact of BN concentration on the stiffness in the sub-20 nm regime deviating from the linear behaviour observed in the bulk case. Fracture properties are unexpectedly independent of BN concentrations unlike in the bulk and the failure behaviour is rather decided by the graphene ribbon edge structure. Here the armchair edges serve as the source of crack nucleation at an early stage leading to weakened strength and reduced stretchability, whereas zigzag edges do not promote early crack nucleation and leads to the size dependence of fracture properties.

Structure-search-revealed edge reconstruction in two-dimensional materials: The case of phosphorene nanoribbons

The edge structures of two-dimensional materials are important for the property control of corresponding nanoribbons, but possible edge reconstructions are difficult to resolve. Taking phosphorene nanoribbons as an example, we have employed the structure-searching program IM2ODE to discover new structures for both zigzag and armchair edges of bare phosphorene nanoribbons. The edge atoms of these low-energy nanoribbons are generally 3-fold coordinated, and the edge energies are significantly lower than those directly cut from the monolayer. Moreover, we can build low-energy sinuous edges along the diagonal direction based on the bonding features of phosphorus atoms. Further electronic structure studies also reveal that zigzag phosphorene nanoribbons undergo cell doubling and metal-insulator transition similar to Peierls distortion, indicating that the edges experience self-passivation and become stabilized. As similar edge reconstructions can exist in many other two-dimensional materials and it may be difficult to construct the edges by hand, our structure-searching approach provides reliable insights and certain rules can be discovered to elucidate various structure reconstructions.

Synthesis, characterization and dielectric relaxation studies of graphene quantum dots prepared by hydrothermal treatment method

Zero dimensional graphene quantum dots (GQDs) exhibit fascinating chemical and physical properties discovered by Pan et al., in 2010, due to the quantum confinement and edge effect. GQDs have been synthesized by hydrothermal treatment method from graphite powder as low cost, easy process, and large amount with high production yield. The functional groups of GQDs on the surface sites of carbon atoms have been studied through Fourier transform infrared spectroscopy (FTIR) analysis. X-ray diffraction (XRD) pattern of GQDs shows the broad diffraction at 2 θ = 24.47 ° with 0.36 nm an interlayer distance confirming the formation of the GQDs. Raman analysis reveals that GQDs show both D and G bands mostly the armchair edges. UV–visible spectra show absorption peak at 287 and 330 nm credited to π → π * and n → π * transitions due to the presence of conjugated carbon–carbon bonds and carbonyl groups. The particle size of GQDs is found below 5 nm from high- resolution transmission electron microscopy (HR-TEM) image. Scanning electron microscopy shows the surface morphology of GQDs are crumpled and aggregated thin sheets. Dielectric properties of synthesized GQDs have been studied in the range frequency between 0.01 and 105 Hz at different temperatures (25, 50, 75, and 100 °C). The dielectric relaxation mechanism is explained in the framework of dielectric loss tangent (tanδ), permittivity and electrical conductivity. The dielectric loss tangent increases with frequency and maximum peak decreases with frequency at all different temperatures due to present of polar groups in GQDs. Dielectric permittivity decreases with frequency at all different temperatures due to charge orientation and rotation of dipole moments. The electrical conductivity increases with frequency at all different temperature due to the GQDs is highly conductive nature. So synthesized GQDs can be used in electrical and electronic materials.

Enhance Hydrogen Evolution Reaction Performance via Double-Stacked Edges of Black Phosphorene.

Based on the density functional theory (DFT) calculations, we explored the structures and HER catalytic properties of reconstructed and double-stacked black phosphorene (BP) edges. Ten bilayer BP edges were constructed by the double stacking of three typical monolayer edges, i.e., zigzag (ZZ) edge, armchair (AC) edge, skewed diagonal (SD) edge, and their reconstructed derivatives with their layer's configurations, edge deformations and thermodynamic stabilities were discussed. Based on these edges, five chemical sites on four bilayer BP edges were selected to be promising candidates for a HER catalyst, which present higher HER activities than that of Pt(111). Besides, among these four edges, two edges have even lower energetic barriers for the Tafel reaction. Compared with the monolayer edges, these selected bilayer BP edges confirm the remarkable enhancement of the HER catalytic properties, which can be attributed to their unique edge structures and the enhanced electronic densities after the hydrogen adsorptions. Finally, the thermostability of these edges at room temperature has also been proved by the DFT-MD simulations. This theoretic study deepens our fundamental understanding of the double-stacked edge structures of the BP and provides a new way for the rational design of highly efficient and noble-metal-free HER catalysts.

Edge and lithium concentration effects on intercalation kinetics for graphite anodes

Graphite interfaces are an important part of the anode in lithium-ion batteries (LIBs), significantly influencing Li intercalation kinetics. Graphite anodes adopt different stacking sequences depending on the concentration of the intercalated Li ions. In this work, we performed first-principles calculations to comprehensively address the energetics and dynamics of Li intercalation and Li vacancy diffusion near the non-basal edges of graphite, namely the armchair and zigzag-edges, at high Li concentration. We find that surface effects persist in stage-II that bind Li strongly at the edge sites. However, the pronounced effect previously identified at the zigzag edge of pristine graphite is reduced in LiC12, penetrating only to the subsurface site, and eventually disappearing in LiC6. Consequently, the distinctive surface state at the zigzag edge significantly impacts and restrains the charging rate at the initial lithiation of graphite anodes, whilst diminishes with an increasing degree of lithiation. Longer diffusion time for Li hopping to the bulk site from either the zigzag edge or the armchair edge in LiC6 was observed during high state of charge due to charge repulsion. Effectively controlling Li occupation and diffusion kinetics at this stage is also crucial for enhancing the charge rate.

Mechanisms of dissolution from gibbsite step edges elucidated by ab initio molecular dynamics with enhanced sampling

Surface reactions underpin our collective understanding of mineral dissolution. This impacts a range of predictive geochemical models (for weathering, the fate and transport of metals) as well as industrial utilization of minerals. Yet atomistic details are rarely known due to the complex mineral/fluid interfacial environment. There is significant need to understand the mechanistic details of dissolution reactions and how they depend on surface morphology and solution conditions. This work utilizes surface pit models in conjunction with changes to solution composition that mimic pH to explore surface detachment of aluminate from gibbsite, which is a primary source of Al in soils and within the industrial processing of aluminum. Ab initio molecular dynamics simulations with enhanced sampling has been used to explore the detailed process of the detachment, the results of which indicate two potential pathways that are differentiated based upon the extent of water hydration. The heights of the energy barriers depend upon the local morphology which influence the number of bridges (quasi-)simultaneously broken (1 or 2) or the Al-O coordination of the neighboring aluminum atoms (5 or 6) at the armchair edge. pH effects are significant, with a nearly 50% reduction in barrier height under alkaline conditions that are relevant to geothermal fluids and Al extraction from minerals.

Synthesis of Quantum-Confined Borophene Nanoribbons.

Borophene nanoribbons (BNRs) are one-dimensional strips of atomically thin boron expected to exhibit quantum-confined electronic properties that are not present in extended two-dimensional borophene. While the parent material borophene has been experimentally shown to possess anisotropic metallicity and diverse polymorphic structures, the atomically precise synthesis of nanometer-wide BNRs has not yet been achieved. Here, we demonstrate the synthesis of multiple BNR polymorphs with well-defined edge configurations within the nanometer-scale terraces of vicinal Ag(977). Through atomic-scale imaging, spectroscopy, and first-principles calculations, the synthesized BNR polymorphs are characterized and found to possess distinct edge structures and electronic properties. For single-phase BNRs, v1/6-BNRs and v1/5-BNRs adopt reconstructed armchair edges and sawtooth edges, respectively. In addition, the electronic properties of single-phase v1/6-BNRs and v1/5-BNRs are dominated by Friedel oscillations and striped moiré patterns, respectively. On the other hand, mixed-phase BNRs possess quantum-confined states with increasing nodes in the electronic density of states at elevated biases. Overall, the high degree of polymorphism and diverse edge topologies in borophene nanoribbons provide a rich quantum platform for studying one-dimensional electronic states.

Analysis of electronic properties of hexagonal and triangular Bismuth quantum dot with different edges in the presence of magnetic field

We investigate energy spectra of Bi honeycomb quantum dots (BiQDs) considering buckled hexagonal and triangular structures with zigzag and armchair edges. We apply the four-orbital tight-binding approach. By using of the probability density of states, we distinguish some edge states in the regime of the band gap of Bi monolayer. We see that the number of edge states of zigzag (armchair) triangular BiQDs is more than the number of edge states of zigzag (armchair) hexagonal BiQDs. Also, we investigated energy spectra of hexagonal and triangular BiQDs with zigzag and armchair edges in the presence of the perpendicular magnetic fields. In the low and strong magnetic fields, there are relativistic Landau levels in the electronic spectra of BiQDs (in the hexagonal and triangular boundary conditions). Moreover, we show that edge atoms have more important roles in the formation of the line connectors between i and |i+1| Landau levels of hexagonal BiQDs than ones that are in the triangular BiQDs. In the middle numbers of the magnetic fields, more states collapse into Landau levels in which bulk atoms have a significant role to constitute them in both hexagonal and triangular BiQDs. Furthermore as the same as Bi nanoribbon spectrum, there are some helical edge modes in the band gap regions of Bi monolayer in which edge atoms are responsible to form them. These helical edge modes have topological properties.

A Molecular Dynamics Simulation Study of In- and Cross-Plane Thermal Conductivity of Bilayer Graphene.

Efficient thermal management of modern electronics requires the use of thin films with highly anisotropic thermal conductivity. Such films enable the effective dissipation of excess heat along one direction while simultaneously providing thermal insulation along the perpendicular direction. This study employs non-equilibrium molecular dynamics to investigate the thermal conductivity of bilayer graphene (BLG) sheets, examining both in-plane and cross-plane thermal conductivities. The in-plane thermal conductivity of 10 nm × 10 nm BLG with zigzag and armchair edges at room temperature is found to be around 204 W/m·K and 124 W/m·K, respectively. The in-plane thermal conductivity of BLG increases with sheet length. BLG with zigzag edges consistently exhibits 30-40% higher thermal conductivity than BLG with armchair edges. In addition, increasing temperature from 300 K to 600 K decreases the in-plane thermal conductivity of a 10 nm × 10 nm zigzag BLG by about 34%. Similarly, the application of a 12.5% tensile strain induces a 51% reduction in its thermal conductivity compared to the strain-free values. Armchair configurations exhibit similar responses to variations in temperature and strain, but with less sensitivity. Furthermore, the cross-plane thermal conductivity of BLG at 300 K is estimated to be 0.05 W/m·K, significantly lower than the in-plane results. The cross-plane thermal conductance of BLG decreases with increasing temperatures, specifically, at 600 K, its value is almost 16% of that observed at 300 K.

Strained Monolayer MoTe2 as a Photon Absorber in the Telecom Range.

To achieve the atomistic control of two-dimensional materials for emerging technological applications, such as valleytronics, spintronics, and single-photon emission, it is of paramount importance to gain an in-depth understanding of their structure-property relationships. In this work, we present a systematic analysis, carried out in the framework of density-functional theory, on the influence of uniaxial strain on the electronic and optical properties of monolayer MoTe2. By spanning a ±10% range of deformation along the armchair and zigzag direction of the two-dimensional sheet, we inspect how the fundamental gap, the dispersion of the bands, the frontier states, and the charge distribution are affected by strain. Under tensile strain, the system remains a semiconductor but a direct-to-indirect band gap transition occurs above 7%. Compressive strain, instead, is highly direction-selective. When it is applied along the armchair edge, the material remains a semiconductor, while along the zigzag direction a semiconductor-to-metal transition happens above 8%. The characteristics of the fundamental gap and wave function distribution are also largely dependent on the strain direction, as demonstrated by a thorough analysis of the band structure and of the charge density. Additional ab initio calculations based on many-body perturbation theory confirm the ability of strained MoTe2 to absorb radiation in the telecom range, thus suggesting the application of this material as a photon absorber upon suitable strain modulation.